CID 146684930

Microginin 729

Structural Information

Molecular Formula
C37H55N5O10
SMILES
CCCCCCCC(C(C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N(C)C(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)O)O)N
InChI
InChI=1S/C37H55N5O10/c1-5-6-7-8-9-10-27(38)32(46)35(49)40-29(21-43)33(47)41-31(22(2)3)36(50)42(4)30(20-24-13-17-26(45)18-14-24)34(48)39-28(37(51)52)19-23-11-15-25(44)16-12-23/h11-18,22,27-32,43-46H,5-10,19-21,38H2,1-4H3,(H,39,48)(H,40,49)(H,41,47)(H,51,52)
InChIKey
XSFWUQAXHYZUPF-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.3949 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.40218 264.5
[M+Na]+ 752.38412 265.2
[M-H]- 728.38762 269.4
[M+NH4]+ 747.42872 267.8
[M+K]+ 768.35806 258.7
[M+H-H2O]+ 712.39216 242.9
[M+HCOO]- 774.39310 268.6
[M+CH3COO]- 788.40875 295.5
[M+Na-2H]- 750.36957 300.4
[M]+ 729.39435 303.7
[M]- 729.39545 303.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.